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PUBCHEM-ZINC03359159

 MMsINC code: MMs03012345
Type: Neutral
Formula: C21H23N3O3
SMILES:   O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C21H23N3O3/c1-3-15(2)16-8-4-5-9-17(16)23-20(25)13-27-21(26)12-24-14-22-18-10-6-7-11-19(18)24/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.80932  SlogP: 3.9981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574852  Sterimol/B1: 2.05151  Sterimol/B2: 2.70202  Sterimol/B3: 5.62823
  Sterimol/B4: 8.69976  Sterimol/L: 18.1518 
 
 Surface and Volume Properties
  Accessible surface: 661.338  Positive charged surface: 424.745  Negative charged surface: 236.593  Volume: 358.25
  Hydrophobic surface: 526.097  Hydrophilic surface: 135.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.